8-[[4-(diethylamino)phenyl]diazenyl]-9-hydroxy-4-methylfuro[2,3-h]chromen-2-one

C22H21N3O4 — CID 4573532

IUPAC8-[[4-(diethylamino)phenyl]diazenyl]-9-hydroxy-4-methylfuro[2,3-h]chromen-2-one
SMILESCCN(CC)c1ccc(/N=N/c2oc3ccc4c(C)cc(=O)oc4c3c2O)cc1
InChIInChI=1S/C22H21N3O4/c1-4-25(5-2)15-8-6-14(7-9-15)23-24-22-20(27)19-17(28-22)11-10-16-13(3)12-18(26)29-21(16)19/h6-12,27H,4-5H2,1-3H3/b24-23+
InChIKeyKHANOYDYOSKUFP-WCWDXBQESA-N
MW391.43 g/mol
LogP5.81
Rot. Bonds5

About 8-[[4-(diethylamino)phenyl]diazenyl]-9-hydroxy-4-methylfuro[2,3-h]chromen-2-one

8-[[4-(diethylamino)phenyl]diazenyl]-9-hydroxy-4-methylfuro[2,3-h]chromen-2-one (PubChem CID 4573532) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 8-[[4-(diethylamino)phenyl]diazenyl]-9-hydroxy-4-methylfuro[2,3-h]chromen-2-one.

Molecular Properties

Compound Name8-[[4-(diethylamino)phenyl]diazenyl]-9-hydroxy-4-methylfuro[2,3-h]chromen-2-one
PubChem CID4573532
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name8-[[4-(diethylamino)phenyl]diazenyl]-9-hydroxy-4-methylfuro[2,3-h]chromen-2-one
SMILESCCN(CC)c1ccc(/N=N/c2oc3ccc4c(C)cc(=O)oc4c3c2O)cc1
InChIInChI=1S/C22H21N3O4/c1-4-25(5-2)15-8-6-14(7-9-15)23-24-22-20(27)19-17(28-22)11-10-16-13(3)12-18(26)29-21(16)19/h6-12,27H,4-5H2,1-3H3/b24-23+
InChIKeyKHANOYDYOSKUFP-WCWDXBQESA-N
XLogP5.81
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(diethylamino)phenyl]diazenyl]-9-hydroxy-4-methylfuro[2,3-h]chromen-2-one?
The IUPAC name of 8-[[4-(diethylamino)phenyl]diazenyl]-9-hydroxy-4-methylfuro[2,3-h]chromen-2-one (CID 4573532) is 8-[[4-(diethylamino)phenyl]diazenyl]-9-hydroxy-4-methylfuro[2,3-h]chromen-2-one.
What is the SMILES notation for 8-[[4-(diethylamino)phenyl]diazenyl]-9-hydroxy-4-methylfuro[2,3-h]chromen-2-one?
The canonical SMILES for 8-[[4-(diethylamino)phenyl]diazenyl]-9-hydroxy-4-methylfuro[2,3-h]chromen-2-one is CCN(CC)c1ccc(/N=N/c2oc3ccc4c(C)cc(=O)oc4c3c2O)cc1.
What is the InChIKey of 8-[[4-(diethylamino)phenyl]diazenyl]-9-hydroxy-4-methylfuro[2,3-h]chromen-2-one?
The InChIKey is KHANOYDYOSKUFP-WCWDXBQESA-N. The full InChI is InChI=1S/C22H21N3O4/c1-4-25(5-2)15-8-6-14(7-9-15)23-24-22-20(27)19-17(28-22)11-10-16-13(3)12-18(26)29-21(16)19/h6-12,27H,4-5H2,1-3H3/b24-23+.
What are the key properties of 8-[[4-(diethylamino)phenyl]diazenyl]-9-hydroxy-4-methylfuro[2,3-h]chromen-2-one?
8-[[4-(diethylamino)phenyl]diazenyl]-9-hydroxy-4-methylfuro[2,3-h]chromen-2-one has a molecular weight of 391.43 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(diethylamino)phenyl]diazenyl]-9-hydroxy-4-methylfuro[2,3-h]chromen-2-one is sourced from PubChem (CID 4573532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).